[(3R,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol

• ChemBase编号: 654864
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c12c(N3C[C@H]([C@H](C3)CO)CN3CCC(CC3)CO)ncnc2oc(n1)CC
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)c1ncnc2c1nc(o2)CC
• InChI: InChI=1S/C19H29N5O3/c1-2-16-22-17-18(20-12-21-19(17)27-16)24-8-14(15(9-24)11-26)7-23-5-3-13(10-25)4-6-23/h12-15,25-26H,2-11H2,1H3/t14-,15-/m1/s1
• InChIKey: NWCXFHLKZAXTNR-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.140553
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.155865
• LogD (pH = 7.4): -1.65112
• Log P: 0.12282529
• 摩尔折射率: 103.5628 cm^3
• 极化性: 39.562485 Å^3
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.82
• LOG S: -0.23
• 极化表面积: 98.75 Å^2
• 可自由旋转的化学键: 6